CID 19585911

1005633-34-0

Structural Information

Molecular Formula
C15H13N3O2
SMILES
CC1=NN(C=C1)CC2=NC3=CC=CC=C3C(=C2)C(=O)O
InChI
InChI=1S/C15H13N3O2/c1-10-6-7-18(17-10)9-11-8-13(15(19)20)12-4-2-3-5-14(12)16-11/h2-8H,9H2,1H3,(H,19,20)
InChIKey
IVPLAALQJVNYEU-UHFFFAOYSA-N
Compound name
2-[(3-methylpyrazol-1-yl)methyl]quinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

267.10077 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.10805 160.1
[M+Na]+ 290.08999 170.8
[M-H]- 266.09349 163.6
[M+NH4]+ 285.13459 174.8
[M+K]+ 306.06393 165.5
[M+H-H2O]+ 250.09803 151.2
[M+HCOO]- 312.09897 180.2
[M+CH3COO]- 326.11462 172.1
[M+Na-2H]- 288.07544 165.1
[M]+ 267.10022 162.9
[M]- 267.10132 162.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.